GENERAL INFO

Title: 000261186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14BrNO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.932396630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5066 -0.5972 -2.0742 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6354 -138.5058 -144.3122 0.0397 2.4598 4.2751

JOB |

Energies

Energy Value Units
SCF Done: -985.932431439 Eh
Zero-point correction 0.263561 Eh
Thermal correction to Energy 0.285432 Eh
Thermal correction to Enthalpy 0.286376 Eh
Thermal correction to Gibbs Free Energy 0.208894 Eh
Sum of electronic and zero-point Energies -985.668871 Eh
Sum of electronic and thermal Energies -985.647000 Eh
Sum of electronic and thermal Enthalpies -985.646055 Eh
Sum of electronic and thermal Free Energies -985.723538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -0.2766 2.2511 2.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0316 -139.7366 -143.6815 -0.0388 -0.4717 -4.9843

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